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- W2057733690 abstract "Abstract In the present work, we have carried out the stability analysis of the square-planar ( D 4 h ) singlet methane in excited states. The excited state 1 A 1 g ( δ 2 ) of the square-planar methane is calculated to be still unstable totally as a fourth-order saddle point. However, for the non-planarization mode b 2 u which leads to the tetrahedral structure T d through D 2 d distortion, the excited state 1 A 1 g ( δ 2 ) is found to be stable. The possibility to utilize δ orbitals to achieve planar tetracoordinate carbons is suggested by considering the sp 2 δ hybridization scheme where the δ orbital is employed instead of the d basis in the sp 2 d hybridization." @default.
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- W2057733690 date "2003-05-01" @default.
- W2057733690 modified "2023-09-24" @default.
- W2057733690 title "Stability analysis of square-planar methane in excited states" @default.
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- W2057733690 doi "https://doi.org/10.1016/s0166-1280(03)00005-8" @default.
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